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Title: Materials Data on Ba4Na2W2O11 by Materials Project

Abstract

Ba4Na2W2O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Na–O bond distances ranging from 2.26–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent WO6 octahedra and corners with three equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Na–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded tomore » five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of W–O bond distances ranging from 1.85–1.94 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Na1+, four Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°. In the ninth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°.« less

Authors:
Publication Date:
Other Number(s):
mp-1228581
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4Na2W2O11; Ba-Na-O-W
OSTI Identifier:
1666659
DOI:
https://doi.org/10.17188/1666659

Citation Formats

The Materials Project. Materials Data on Ba4Na2W2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666659.
The Materials Project. Materials Data on Ba4Na2W2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1666659
The Materials Project. 2020. "Materials Data on Ba4Na2W2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1666659. https://www.osti.gov/servlets/purl/1666659. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1666659,
title = {Materials Data on Ba4Na2W2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Na2W2O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Na–O bond distances ranging from 2.26–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent WO6 octahedra and corners with three equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Na–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of W–O bond distances ranging from 1.85–1.94 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+, four Ba2+, and one W6+ atom to form distorted OBa4NaW octahedra that share corners with two equivalent OBa4NaW octahedra, corners with four OBa2NaW trigonal pyramids, and edges with two equivalent OBa4NaW octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Na1+, four Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°. In the ninth O2- site, O2- is bonded to one Na1+, two equivalent Ba2+, and one W6+ atom to form distorted OBa2NaW trigonal pyramids that share corners with four OBa4NaW octahedra and corners with two equivalent OBa2NaW trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°.},
doi = {10.17188/1666659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}